Delphi and associated resources: maintenance and further development; Administrative Supplements to Support Undergraduate Summer Research Experiences

Delphi 及相关资源：维护和进一步开发；

• 批准号: 10810186
• 负责人: Emil Georgiev Alexov
• 金额: $ 0.6万
• 依托单位: CLEMSON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-08-10 至 2024-02-29
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/10810186
• 关键词: 3-Dimensional; Administrative Supplement; Benchmarking; Binding; Biological; Communities; Complex; Computer software; DNA; Development; Electrostatics; Free Energy; Funding; Genetic Diseases; Grant; Growth; Human; Human Genetics; Investigation; Maintenance; Molecular; Monitor; Mutation; Performance; Population; Proteins; Research; Research Personnel; Resources; Single Nucleotide Polymorphism; Testing; Training; Wages; Work; disease-causing mutation; disorder risk; experience; macromolecule; nanoparticle; skills; summer research; therapeutic development; undergraduate student; virtual; volunteer

With this administrative supplement we are seeking support for summer salary for a undergraduate student, Mr. Nicolas Ancona, who is currently working with us as a volunteer. The original R01GM093937 grant does not have funds designated for undergraduate student’s research and we are using this administrative supplement option to support Mr. Ancona for summer research in 2023. He will be working on a project which within is along the aims of the original R01GM093937 proposal, namely to further benchmark SAMPDI-3D software and to test its performance of various set of cases, specifically on single nucleotide variants. I will be closely monitor his work and provide the training. Such a research will contribute to Mr. Ancona professional growth, will enable him to develop skills to carry out scientific investigations and to work with other researchers. From scientific point of view, the investigation will demonstrate the distribution of the binding free energy changes caused by mutations in case of protein-DNA complexes, emphasizing on the differences between researcher-initiated mutations versus mutations that can be observed in human population.

有了这个行政补充，我们正在寻求支持本科生的夏季工资， 先生Nicolas安科纳，他现在是我们的志愿者。原始R 01 GM 093937补助金 没有资金指定为本科生的研究，我们正在使用这个行政 补充选项，以支持安科纳先生2023年夏季研究。他将致力于一个项目， 其中沿着的是原始R 01 GM 093937提案的目标，即进一步对SAMPDI-3D进行基准测试 软件，并测试其在各种情况下的性能，特别是在单核苷酸变异上。我将 密切监督他的工作并提供培训。这样的研究将有助于安科纳先生的专业 成长，将使他能够发展技能，进行科学调查，并与其他人合作， 研究人员从科学的角度出发，研究了结合自由度的分布规律 在蛋白质-DNA复合物的情况下，突变引起的能量变化，强调差异 研究人员发起的突变与可以在人群中观察到的突变之间的关系。

项目成果

On the energy components governing molecular recognition in the framework of continuum approaches.

在连续方法框架中控制分子识别的能量成分上。

• DOI: 10.3389/fmolb.2015.00005
• 发表时间: 2015
• 期刊: Frontiers in molecular biosciences
• 影响因子: 5
• 作者: Li L;Wang L;Alexov E
• 通讯作者: Alexov E

DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular binding.

• DOI: 10.1002/jcc.24715
• 发表时间: 2017-04-05
• 期刊: Journal of computational chemistry
• 影响因子: 3
• 作者: Li L;Chakravorty A;Alexov E
• 通讯作者: Alexov E

On human disease-causing amino acid variants: statistical study of sequence and structural patterns.

• DOI: 10.1002/humu.22770
• 发表时间: 2015-05
• 期刊: HUMAN MUTATION
• 影响因子: 3.9
• 作者: Petukh, Marharyta;Kucukkal, Tugba G.;Alexov, Emil
• 通讯作者: Alexov, Emil

Using DelPhi capabilities to mimic protein's conformational reorganization with amino acid specific dielectric constants.

• DOI: 10.4208/cicp.300611.120911s
• 发表时间: 2013-01
• 期刊: Communications in computational physics
• 影响因子: 3.7
• 作者: Wang L;Zhang Z;Rocchia W;Alexov E
• 通讯作者: Alexov E

Computational investigation of proton transfer, pKa shifts and pH-optimum of protein-DNA and protein-RNA complexes.

• DOI: 10.1002/prot.25221
• 发表时间: 2017-03
• 期刊: Proteins
• 影响因子: 2.9